12348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 6 8 8 4 5 10 11 6 12 13 7 14 15 16 17 18 19 20 9 21 22 23 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.483 2.8873 -2.1752 -0.9114 -3.4344 0.3478 -4.6943 2.6995 3.7976 -2.1884 -2.1666 -0.8985 -0.9036 -3.4617 -3.4174 0.3609 0.3783 -4.7132 -4.7586 -5.5825 3.738 3.7204 4.7656 0.512 -1.3223 -0.3447 0.5125 0.5209 -0.3424 -0.3295 -0.1132 0.9066 -0.9824 -1.0098 1.1703 1.1777 1.1709 1.1715 -0.9801 -0.976 -0.9669 -0.9714 0.3097 1.5281 1.5211 0.3975 0.0036 -0.0059 0.028 0.0283 -0.004 0.0177 -0.0386 -0.0072 -0.0219 0.9203 -0.8442 0.9064 -0.8444 0.8783 -0.886 -0.8742 0.9119 -0.9284 0.8458 -0.0598 0.8751 -0.9223 -0.0294 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000303C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 1.5716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410575093464101029 12932764 1 17131819954656780369 14123238 8 18334857242560647845 14325111 11 18410575071788733027 17834076 25 18333452066753214660 190213 19 17675927594872422965 20279233 1 17821453464671924234 20645477 70 18338797819046670974 20719005 15 18410575093268844257 22485316 2 18410007745717441191 23402539 116 12829481584987654291 449060 50 18335703883398706932 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 173.48 8.73 0.97 0.6 3.76 0.11 0 -0.22 -0.14 -0.6 0 0.05 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 311.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 112.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 40 44 36 67 38 68 48 62 87 2 66 74 13 30 4 58 69 64 83 5 10 45 54 56 70 35 39 3 78 7 42 49 80 60 50 41 72 59 23 43 55 75 51 84 34 33 25 6 24 85 81 57 31 32 26 65 63 86 76 61 37 27 18 22 52 47 46 79 9 20 21 53 15 16 17 82 12 11 29 8 77 71 14 19 28 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.43 2 -0.57 6 0.28 8 0.66 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 1 7 hydrophobe 9 0 0 0 0 0 0 0 1 1